Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Chloride

Formula: Cl- (aq)
CAS RN: 16887-00-6
ATcT ID: 16887-00-6*800
SMILES: [Cl-]
InChI: InChI=1S/ClH/h1H/p-1
InChIKey: VEXZGXHMUGYJMC-UHFFFAOYSA-M
InChI: InChI=1S/Cl/q-1
InChIKey: SCJSKMYJIYDUHN-UHFFFAOYSA-N
Hills Formula: Cl1-

2D Image:

[Cl-]
Aliases: Cl-; Chloride; Chloride ion; Chloride anion; Chloride ion (1-); Perchloride; Perchloride ion; Perchloride anion; Perchloride ion (1-); Chlorine atom cation; Chlorine atom ion (1-); Chlorine cation; Chlorine ion (1-); Atomic chlorine cation; Atomic chlorine ion (1-); Monochlorine cation; Monochlorine ion (1-)
Relative Molecular Mass: 35.45325 ± 0.00090

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-166.990± 0.023kJ/mol

Top contributors to the provenance of ΔfH° of Cl- (aq)

The 7 contributors listed below account for 92.3% of the provenance of ΔfH° of Cl- (aq).

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution
(%)
TN
ID
Reaction Measured Quantity Reference
24.7801.1 HCl (g) → HCl (aq) ΔrH°(298.15 K) = -17.884 ± 0.010 kcal/molGunn 1963, Gunn 1964, as quoted by CODATA Key Vals, Vanderzee 1963, NBS Tables 1989
17.3801.4 HCl (g) → HCl (aq) ΔrG°(298.15 K) = -36.009 ± 0.050 kJ/molAston 1955, as quoted by CODATA Key Vals
17.3801.5 HCl (g) → HCl (aq) ΔrG°(298.15 K) = -36.015 ± 0.050 kJ/molBates 1919, as quoted by CODATA Key Vals
16.9803.1 HCl (g) → HCl (aq, 2439 H2O) ΔrH°(298.15 K) = -17.810 ± 0.012 kcal/molVanderzee 1963
6.7801.3 HCl (g) → HCl (aq) ΔrG°(298.15 K) = -35.960 ± 0.080 kJ/molHaase 1963, as quoted by CODATA Key Vals
6.7800.1 1/2 H2 (g) + 1/2 Cl2 (g) → HCl (aq) ΔrG°(298.15 K) = -31.320 ± 0.020 (×1.022) kcal/molCerquetti 1968
2.5788.1 HCl (g) → H+ (g) Cl- (g) ΔrH°(0 K) = 116289.0 ± 0.6 cm-1Martin 1998, note HCl

Top 10 species with enthalpies of formation correlated to the ΔfH° of Cl- (aq)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.


Correlation
Coefficent
(%)
Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
100.0 Hydrogen chlorideHCl (aq)Cl-166.990± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*800
98.7 Hydrogen chlorideHCl (aq, 100 H2O)Cl-165.756± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*828
98.0 Hydrogen chlorideHCl (aq, 2439 H2O)Cl-166.712± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*951
97.1 Hydrogen chlorideHCl (aq, 400 H2O)Cl-166.337± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*832
97.1 Hydrogen chlorideHCl (aq, 12 H2O)Cl-162.011± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*816
97.1 Hydrogen chlorideHCl (aq, 4000 H2O)Cl-166.764± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*843
97.1 Hydrogen chlorideHCl (aq, 30 H2O)Cl-164.501± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*820
97.1 Hydrogen chlorideHCl (aq, 75 H2O)Cl-165.555± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*825
97.1 Hydrogen chlorideHCl (aq, 1500 H2O)Cl-166.635± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*840
97.1 Hydrogen chlorideHCl (aq, 7000 H2O)Cl-166.823± 0.023kJ/mol36.46064 ±
0.00090
7647-01-0*846

Most Influential reactions involving Cl- (aq)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence
Coefficient
TN
ID
Reaction Measured Quantity Reference
1.000799.1 HCl (aq) → H+ (aq) Cl- (aq) ΔrH°(298.15 K) = 0.000 ± 0.000 kcal/moltriv
0.9511732.5 (NH4)Cl (cr) → [NH4]+ (aq) Cl- (aq) ΔrG°(298.15 K) = -7.092 ± 0.020 kJ/molCODATA Key Vals
0.0281358.1 Cl2 (g) + 3 I- (aq) → 2 Cl- (aq) [I3]- (aq) ΔrH°(298.15 K) = -51.5 ± 1.1 kcal/molWartenberg 1930, Wartenberg 1931, Parker 1965
0.0271053.4 Cl2 (aq, undissoc) H2O (cr,l) → HOCl (aq, undissoc) H+ (aq) Cl- (aq) ΔrG°(298.15 K) = 19.74 ± 0.62 kJ/molWhitney 1941, note unc
0.0221732.4 (NH4)Cl (cr) → [NH4]+ (aq) Cl- (aq) ΔrH°(298.15 K) = 3.533 ± 0.015 (×2.089) kcal/molParker 1965, as quoted by CODATA Key Vals
0.0201199.1 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.40 (×4.269) kJ/molJohnson 1963, as quoted by CODATA Key Vals
0.0201199.2 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.80 (×2.134) kJ/molSunner 1964, as quoted by CODATA Key Vals
0.0151199.3 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.55 ± 2.00 kJ/molThomsen 1882, as quoted by CODATA Key Vals
0.0131053.1 Cl2 (aq, undissoc) H2O (cr,l) → HOCl (aq, undissoc) H+ (aq) Cl- (aq) ΔrG°(298.15 K) = 19.09 ± 0.50 (×1.756) kJ/molYadav 1981, Deshwal 2015, est unc
0.0131732.1 (NH4)Cl (cr) → [NH4]+ (aq) Cl- (aq) ΔrH°(298.15 K) = 3.542 ± 0.005 (×8.175) kcal/molVanderzee 1972a
0.0101054.1 Cl2 (aq, undissoc) [OH]- (aq) → HOCl (aq, undissoc) Cl- (aq) ΔrG°(298.15 K) = -59.9 ± 1.0 kJ/molYadav 1981, Hikita 1973
0.0031732.3 (NH4)Cl (cr) → [NH4]+ (aq) Cl- (aq) ΔrH°(298.15 K) = 14.98 ± 0.20 (×1.646) kJ/molMakarov 1967, as quoted by CODATA Key Vals
0.0031732.2 (NH4)Cl (cr) → [NH4]+ (aq) Cl- (aq) ΔrH°(298.15 K) = 14.979 ± 0.080 (×4.177) kJ/molTsvetkov 1969, as quoted by CODATA Key Vals
0.0001053.2 Cl2 (aq, undissoc) H2O (cr,l) → HOCl (aq, undissoc) H+ (aq) Cl- (aq) ΔrG°(298.15 K) = 19.1 ± 4.0 kJ/molNBS Tables 1989
0.0001054.2 Cl2 (aq, undissoc) [OH]- (aq) → HOCl (aq, undissoc) Cl- (aq) ΔrG°(298.15 K) = -14.53 ± 1. kcal/molMorris 1946, est unc
0.0001053.3 Cl2 (aq, undissoc) H2O (cr,l) → HOCl (aq, undissoc) H+ (aq) Cl- (aq) ΔrH°(298.15 K) = 21.2 ± 4.0 (×2.89) kJ/molNBS Tables 1989


References
1   B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner,
Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited.
J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2   B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner,
Active Thermochemical Tables: Thermochemistry for the 21st Century.
J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3   B. Ruscic and D. H. Bross,
Active Thermochemical Tables (ATcT) values based on ver. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   T. L. Nguyen et al, ongoing studies (2024)
5   B. Ruscic,
Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables.
Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
6   B. Ruscic and D. H. Bross,
Thermochemistry
Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula
The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties
The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.

Website Functionality Credits
The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement
This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.